GENERAL INFO
| Title: | thiencarbazone-methyl_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429131 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H14N4O7S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O3 | 1.449073 |
| S1 | O4 | 1.445523 |
| S1 | C14 | 1.754492 |
| S1 | N10 | 1.673839 |
| S2 | C17 | 1.702120 |
| S2 | C15 | 1.715525 |
| O5 | C24 | 1.432696 |
| O5 | C21 | 1.304137 |
| O6 | C22 | 1.319593 |
| O6 | C25 | 1.431360 |
| O7 | C18 | 1.205171 |
| O8 | C20 | 1.216986 |
| O9 | C22 | 1.206349 |
| N10 | H26 | 1.021473 |
| N10 | C18 | 1.366611 |
| N11 | C20 | 1.384083 |
| N11 | C18 | 1.387388 |
| N11 | N13 | 1.376534 |
| N12 | C23 | 1.447412 |
| N12 | C20 | 1.362128 |
| N12 | C21 | 1.365751 |
| N13 | C21 | 1.284150 |
| C14 | C15 | 1.370847 |
| C14 | C16 | 1.436346 |
| C15 | C19 | 1.489846 |
| C16 | C22 | 1.478242 |
| C16 | C17 | 1.359291 |
| C17 | H27 | 1.079052 |
| C19 | H29 | 1.088418 |
| C19 | H30 | 1.088597 |
| C19 | H28 | 1.086885 |
| C23 | H32 | 1.085335 |
| C23 | H31 | 1.086954 |
| C23 | H33 | 1.086787 |
| C24 | H34 | 1.089215 |
| C24 | H35 | 1.089236 |
| C24 | H36 | 1.084917 |
| C25 | H38 | 1.085365 |
| C25 | H37 | 1.089409 |
| C25 | H39 | 1.089094 |
Solvation input
| CPCM Dielectric | -0.05579154Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2007.85250147 | Eh |
| Nuclear Repulsion | 2777.76509904 | Eh |
| Electronic Energy | -4785.61760050 | Eh |
| One Electron Energy | -8284.53814948 | Eh |
| Two Electron Energy | 3498.92054898 | Eh |
| Potential Energy | -4009.40037742 | Eh |
| Kinetic Energy | 2001.54787595 | Eh |
| Virial Ratio | 2.00314987 | |
| Dispersion correction | -0.021096032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.85805 | 10.69469 | -2.16336 |
| y | 2.12650 | -2.06470 | 0.06179 |
| z | -10.28433 | 6.14506 | -4.13927 |
| μ [Debye] | 11.87255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2007.85250147 | Eh |
| Final Single Point Energy | -2007.8735975 | |
| CPCM Dielectric | -0.05579154 | Eh |
| Nuclear Repulsion | 2777.76509904 | Eh |
| Dispersion correction | -0.021096032 | Eh |
Report data
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